7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione

C20H23NO3 — CID 156758161

IUPAC7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione
SMILESCC(CCOCc1ccccc1)CC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C20H23NO3/c1-15(10-12-24-14-16-7-3-2-4-8-16)13-20-11-6-5-9-17(20)18(22)21-19(20)23/h2-9,11,15,17H,10,12-14H2,1H3,(H,21,22,23)
InChIKeyFHUWPUGXGAFAIA-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.00
Rot. Bonds7

About 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione

7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione (PubChem CID 156758161) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione
PubChem CID156758161
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione
SMILESCC(CCOCc1ccccc1)CC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C20H23NO3/c1-15(10-12-24-14-16-7-3-2-4-8-16)13-20-11-6-5-9-17(20)18(22)21-19(20)23/h2-9,11,15,17H,10,12-14H2,1H3,(H,21,22,23)
InChIKeyFHUWPUGXGAFAIA-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
(2-methyl-4-phenylmethoxybutyl)-tri(propan-2-yl)silane
CID 175085284
3-methyl-N-phenyl-5-phenylmethoxypentanamide
CID 175774392
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
2,6-dimethyl-8-phenylmethoxyoct-2-enal
CID 71442461
[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
CID 165447178
4,4-dimethyl-5-[(3S)-3-methyl-5-phenylmethoxypentyl]-1,3-dioxolane
CID 71659208
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
N-(4-phenylmethoxybutan-2-yl)azetidin-3-amine
CID 131045396

Frequently Asked Questions

What is the IUPAC name of 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione (CID 156758161) is 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione is CC(CCOCc1ccccc1)CC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione?
The InChIKey is FHUWPUGXGAFAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15(10-12-24-14-16-7-3-2-4-8-16)13-20-11-6-5-9-17(20)18(22)21-19(20)23/h2-9,11,15,17H,10,12-14H2,1H3,(H,21,22,23).
What are the key properties of 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione?
7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione has a molecular weight of 325.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-methyl-4-phenylmethoxybutyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 156758161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).